Subject: SUMMARY:G94 basis set for hydrogen transfer reactions

From: "Guillem A. Sunyer" <[email-masked]>
Date: Thu, 10 Jul 1997 11:21:42 +0200

Dear Netters,

Below you will find all the mssg I've received regarding ab initio
H-transfer reactions and related basis set. Many thanks to:

Milan Hodoscek, Lorne M. Fell and Ernest Chamot.

My original post was: 

 "Dear Netters,

I would like to know some references regarding ab initio studies of
hydrogen transfer reactions, in order to see which basis set are most
suitables for such studies, and if the basis set election are a key
point in such calculations.

Many thanks in advance,

Guillermo"

 ... and the mssg:

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Subject: Hydrogen transfer
Date: Tue, 8 Jul 1997 16:26:19 +0200 (METDST)
From: Milan Hodoscek <[email-masked]>
To: [email-masked]

See for example:

M. Hodoscek, D. Hadzi, Proton Transfer in the HCOOH  . CH_3NH_2
Complex.  Ab Initio Study With Various Basis Sets
and Reaction Fields, (Theochem), 198, (1989), 461-473.

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Subject: Re: CCL:G:G94 basis set for hydrogen transfer reactions
Date: Tue, 8 Jul 1997 09:55:08 -0400 (EDT)
From: "Lorne M. Fell" <[email-masked]>
To: "Guillem A. Sunyer" <[email-masked]>

Hello,
 I would be very interested to see what replies you receive.  Will you
summarize to the list?
We have used various basis sets to optimize structures of radical cation
hydrogen transfers, D95** seems to be one of the best, although cc-pVDZ
(could be tried, I am unaware of sudies using this basis set), 6-31G*
and
6-31G** have certainly been used extensively.
Thank you,
Lorne
============================================================================
Lorne M. Fell                 
Department of Chemistry         
McMaster University                                a quote " 
Hamilton, Ont., Canada
phone (905) 525-9140 x.23146                    
email: [email-masked]
============================================================================

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Subject: Re: CCL:G:G94 basis set for hydrogen transfer reactions
Date: Tue, 8 Jul 97 10:30:32 +0100
From: "Ernest Chamot" <[email-masked]>
To: "Guillem A. Sunyer" <[email-masked]>

Dear Guillermo,

You asked about:

>. . . some references regarding ab initio studies of
>hydrogen transfer reactions, in order to see which basis set are most
>suitables for such studies, and if the basis set election are a key
>point in such calculations.

The most recent work I am aware of is by Dr. Branko Jursic at the
University
of New Orleans.  In a pair of posters at last years ACS meeting, he had
preprints of papers submitted to:

 Int. J. Quantum Chem., "The Computation Potential Energy Surface for H2
+
OH -> H2O + H with Ab initio and Density Functional Theory Methods"

and,

 J. Chem. Soc. Faraday Trans., "Computational Study of the CH4 + OH ->
CH3 +
H2O Reaction with ab Initio and Density Functional Theory Methods"

I assume these are out in print, but don't have the issue and page
number
handy.  They both compare several basis sets and levels of correlation. 
In
my experience, CORRELATION has been the "key point" to include in
H-transfer
reaction calculations.

There is also an older paper from the Truhlar group addressing a detail
of a
H(D) transfer reaction:

 J. Amer. Chem. Soc., 115, 7806-17 (1993), "Direct Dynamics Calculation
of
the Kinetic Isotope Effect for an Organic Hydrogen-Transfer Reaction,
Including Corner-Cutting Tunneling in 21 Dimensions"

I hope this helps.

EC
---
Ernest Chamot
Chamot Labs, Inc.
530 E. Hillside Rd.
Naperville, Illinois 60540
(630)637-1559
[email-masked]
http://www.chamotlabs.com/cl

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-- 
Dr Guillermo A. Suner; Dep. de Quimica, UNIVERSITAT DE LES ILLES BALEARS
E-07071-Palma de Mallorca, SPAIN.
E-mail: [email-masked]    Tel: + 34 71 173498  Fax: + 34 71 173426 
WWW URL: http://www.uib.es/depart/dqu/dquo/suner.html